Chemical Bonding : : From Plane Waves via Atomic Orbitals / / Richard Dronskowski.
Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chem...
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| Superior document: | Title is part of eBook package: De Gruyter DG Plus DeG Package 2023 Part 1 |
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| Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2023] ©2023 |
| Year of Publication: | 2023 |
| Language: | English |
| Series: | De Gruyter Textbook
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| Online Access: | |
| Physical Description: | 1 online resource (XIV, 172 p.) |
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Table of Contents:
- Frontmatter
- Preface
- Contents
- List of abbreviations
- 1 How to read (and not to read) this book
- 2 Calculating molecules and solids
- 3 Analyzing molecules and solids
- 4 Seven Samurai material classes and their chemical bondings
- 5 What can be learned
- 6 Appendix: treats of general and quantum chemistry
- References
- Acknowledgments
- Index